5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-N-phenyl-1,2,4-oxadiazol-3-amine

C16H13N3O3S — CID 167980336

IUPAC5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-N-phenyl-1,2,4-oxadiazol-3-amine
SMILESO=S1(=O)CCc2cc(-c3nc(Nc4ccccc4)no3)ccc21
InChIInChI=1S/C16H13N3O3S/c20-23(21)9-8-11-10-12(6-7-14(11)23)15-18-16(19-22-15)17-13-4-2-1-3-5-13/h1-7,10H,8-9H2,(H,17,19)
InChIKeyLQDDTZDFDQFYJH-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.81
Rot. Bonds3

About 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-N-phenyl-1,2,4-oxadiazol-3-amine

5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-N-phenyl-1,2,4-oxadiazol-3-amine (PubChem CID 167980336) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-N-phenyl-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound Name5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-N-phenyl-1,2,4-oxadiazol-3-amine
PubChem CID167980336
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-N-phenyl-1,2,4-oxadiazol-3-amine
SMILESO=S1(=O)CCc2cc(-c3nc(Nc4ccccc4)no3)ccc21
InChIInChI=1S/C16H13N3O3S/c20-23(21)9-8-11-10-12(6-7-14(11)23)15-18-16(19-22-15)17-13-4-2-1-3-5-13/h1-7,10H,8-9H2,(H,17,19)
InChIKeyLQDDTZDFDQFYJH-UHFFFAOYSA-N
XLogP2.81
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-N-phenyl-1,2,4-oxadiazol-3-amine?
The IUPAC name of 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-N-phenyl-1,2,4-oxadiazol-3-amine (CID 167980336) is 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-N-phenyl-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-N-phenyl-1,2,4-oxadiazol-3-amine?
The canonical SMILES for 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-N-phenyl-1,2,4-oxadiazol-3-amine is O=S1(=O)CCc2cc(-c3nc(Nc4ccccc4)no3)ccc21.
What is the InChIKey of 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-N-phenyl-1,2,4-oxadiazol-3-amine?
The InChIKey is LQDDTZDFDQFYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c20-23(21)9-8-11-10-12(6-7-14(11)23)15-18-16(19-22-15)17-13-4-2-1-3-5-13/h1-7,10H,8-9H2,(H,17,19).
What are the key properties of 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-N-phenyl-1,2,4-oxadiazol-3-amine?
5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-N-phenyl-1,2,4-oxadiazol-3-amine has a molecular weight of 327.37 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-N-phenyl-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 167980336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).